4-[2-(cyclohexanecarbonyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate

C19H23F4O10S2- — CID 156681674

About 4-[2-(cyclohexanecarbonyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate

4-[2-(cyclohexanecarbonyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate (PubChem CID 156681674) has the molecular formula C19H23F4O10S2- and a molecular weight of 551.51 g/mol. Its IUPAC name is 4-[2-(cyclohexanecarbonyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-(cyclohexanecarbonyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
• PubChem CID: 156681674
• Molecular Formula: C19H23F4O10S2-
• Molecular Weight: 551.51 g/mol
• Exact Mass: 551.07
• IUPAC Name: 4-[2-(cyclohexanecarbonyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate
• SMILES: O=C(OC1C2CC3C1OS(=O)(=O)C3C2C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1
• InChI: InChI=1S/C19H24F4O10S2/c20-18(21,19(22,23)35(28,29)30)6-7-31-17(25)12-10-8-11-14(33-34(26,27)15(11)12)13(10)32-16(24)9-4-2-1-3-5-9/h9-15H,1-8H2,(H,28,29,30)/p-1
• InChIKey: REGWOJBPEFDPEL-UHFFFAOYSA-M
• XLogP: 1.55
• TPSA: 153.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.51
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexanecarbonyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

The IUPAC name of 4-[2-(cyclohexanecarbonyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate (CID 156681674) is 4-[2-(cyclohexanecarbonyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate.

What is the SMILES notation for 4-[2-(cyclohexanecarbonyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

The canonical SMILES for 4-[2-(cyclohexanecarbonyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate is O=C(OC1C2CC3C1OS(=O)(=O)C3C2C(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])C1CCCCC1.

What is the InChIKey of 4-[2-(cyclohexanecarbonyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

The InChIKey is REGWOJBPEFDPEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24F4O10S2/c20-18(21,19(22,23)35(28,29)30)6-7-31-17(25)12-10-8-11-14(33-34(26,27)15(11)12)13(10)32-16(24)9-4-2-1-3-5-9/h9-15H,1-8H2,(H,28,29,30)/p-1.

What are the key properties of 4-[2-(cyclohexanecarbonyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate?

4-[2-(cyclohexanecarbonyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate has a molecular weight of 551.51 g/mol, XLogP of 1.55, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(cyclohexanecarbonyloxy)-5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate is sourced from PubChem (CID 156681674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).